Terbufos_CONF398_water

Title:	Terbufos_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390974
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF398_water
S	1.804438	0.185833	1.258077
S	-0.078427	-1.039093	-0.875228
S	-2.747321	0.410051	-2.080963
P	-1.693862	0.205958	-0.483843
O	-2.427259	-0.328346	0.831882
O	-1.101643	1.533069	0.183900
C	3.441279	-0.231249	0.520593
C	3.348120	-0.388383	-0.989821
C	4.311172	0.972645	0.869842
C	4.008062	-1.490594	1.159904
C	0.734822	-1.167555	0.764081
C	-3.472329	-1.320538	0.783149
C	-0.311058	2.437168	-0.612655
C	-2.960450	-2.708382	0.484110
C	0.124649	3.581795	0.262266
H	2.760733	-1.260816	-1.278938
H	2.908608	0.490829	-1.461664
H	4.350937	-0.527546	-1.401302
H	4.384482	1.122485	1.948351
H	3.929055	1.891115	0.421545
H	5.321850	0.812008	0.489777
H	5.003306	-1.692249	0.756408
H	4.097585	-1.385372	2.241194
H	3.396068	-2.369835	0.953089
H	1.281809	-2.110234	0.737252
H	-0.032608	-1.281504	1.528753
H	-3.929112	-1.282900	1.770265
H	-4.224564	-1.014921	0.053469
H	0.555400	1.905748	-1.012435
H	-0.912381	2.793134	-1.452087
H	-2.594925	-2.804248	-0.537630
H	-2.163624	-3.000752	1.168560
H	-3.782122	-3.414530	0.608070
H	-0.728033	4.129793	0.663346
H	0.744068	3.236798	1.089691
H	0.716269	4.276232	-0.334072

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.843119
S1	C11	1.794372
S2	P4	2.076768
S2	C11	1.834451
S3	P4	1.924116
P4	O5	1.598275
P4	O6	1.599321
O5	C12	1.441871
O6	C13	1.441152
C7	C8	1.521420
C7	C9	1.525795
C7	C10	1.521812
C8	H17	1.090330
C8	H18	1.092852
C8	H16	1.090757
C9	H19	1.091333
C9	H20	1.091133
C9	H21	1.091661
C10	H23	1.090080
C10	H24	1.091043
C10	H22	1.092696
C11	H25	1.090210
C11	H26	1.089338
C12	H27	1.088331
C12	H28	1.091647
C12	C14	1.509157
C13	H29	1.092237
C13	H30	1.092221
C13	C15	1.505157
C14	H33	1.090484
C14	H31	1.089381
C14	H32	1.090359
C15	H36	1.089897
C15	H34	1.090061
C15	H35	1.089649

Solvation input


CPCM Dielectric	-0.02159288Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18970579	Eh
Nuclear Repulsion	1720.19623032	Eh
Electronic Energy	-3762.38593611	Eh
One Electron Energy	-6235.53276623	Eh
Two Electron Energy	2473.14683012	Eh
Potential Energy	-4079.17232170	Eh
Kinetic Energy	2036.98261590	Eh
Virial Ratio	2.00255628
Dispersion correction	-0.018516846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.89588	-20.16925	1.72663
y	-1.94878	0.94893	-0.99985
z	7.48880	-6.45792	1.03088
μ [Debye]			5.70839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18970579	Eh
Final Single Point Energy	-2042.20822264
CPCM Dielectric	-0.02159288	Eh
Nuclear Repulsion	1720.19623032	Eh
Dispersion correction	-0.018516846	Eh

Report data

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